methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 408745
• 分子式: C30H30ClFN4O4
• 平均质量: 565.0350032
• 单一同位素质量: 564.19396136
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(F)cccc1Cl)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C30H30ClFN4O4/c1-39-30(38)27-26(35-29(37)20-12-14-40-18-20)22-15-21(33-17-23-24(31)10-5-11-25(23)32)16-34-28(22)36(27)13-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-11,15-16,20,33H,6,9,12-14,17-18H2,1H3,(H,35,37)
• InChIKey: OQANHMSTOUQZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chloro-6-fluorobenzyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.782715
• LogD (pH = 7.4): 5.790547
• Log P: 5.7907076
• 摩尔折射率: 154.3946 cm^3
• 极化性: 57.87227 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.31
• LOG S: -8.77
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10